1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide

C29H34FN7O3S — CID 167122199

IUPAC1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
SMILESCC(c1cccc(N2CCC[C@@H](N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F
InChIInChI=1S/C29H34FN7O3S/c1-19(20-4-2-6-23(14-20)37-9-3-5-22(31)17-37)41(38,39)35-26-8-7-21(15-25(26)30)27-16-24-28(34-27)32-18-33-29(24)36-10-12-40-13-11-36/h2,4,6-8,14-16,18-19,22,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34)/t19?,22-/m1/s1
InChIKeyWQABHYVBXRIOKU-AVKWCDSFSA-N
MW579.70 g/mol
LogP4.03
Rot. Bonds7

About 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide

1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (PubChem CID 167122199) has the molecular formula C29H34FN7O3S and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
PubChem CID167122199
Molecular FormulaC29H34FN7O3S
Molecular Weight579.70 g/mol
Exact Mass579.24
IUPAC Name1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide
SMILESCC(c1cccc(N2CCC[C@@H](N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F
InChIInChI=1S/C29H34FN7O3S/c1-19(20-4-2-6-23(14-20)37-9-3-5-22(31)17-37)41(38,39)35-26-8-7-21(15-25(26)30)27-16-24-28(34-27)32-18-33-29(24)36-10-12-40-13-11-36/h2,4,6-8,14-16,18-19,22,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34)/t19?,22-/m1/s1
InChIKeyWQABHYVBXRIOKU-AVKWCDSFSA-N
XLogP4.03
TPSA129.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.70
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The IUPAC name of 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide (CID 167122199) is 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The canonical SMILES for 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is CC(c1cccc(N2CCC[C@@H](N)C2)c1)S(=O)(=O)Nc1ccc(-c2cc3c(N4CCOCC4)ncnc3[nH]2)cc1F.
What is the InChIKey of 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
The InChIKey is WQABHYVBXRIOKU-AVKWCDSFSA-N. The full InChI is InChI=1S/C29H34FN7O3S/c1-19(20-4-2-6-23(14-20)37-9-3-5-22(31)17-37)41(38,39)35-26-8-7-21(15-25(26)30)27-16-24-28(34-27)32-18-33-29(24)36-10-12-40-13-11-36/h2,4,6-8,14-16,18-19,22,35H,3,5,9-13,17,31H2,1H3,(H,32,33,34)/t19?,22-/m1/s1.
What are the key properties of 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide?
1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide has a molecular weight of 579.70 g/mol, XLogP of 4.03, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-3-aminopiperidin-1-yl]phenyl]-N-[2-fluoro-4-(4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 167122199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).